2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H17FN4O3S3 — CID 25205049

IUPAC2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(Cc2csc(Nc3ccc(S(=O)(=O)Nc4nccs4)c(F)c3)n2)cc1
InChIInChI=1S/C20H17FN4O3S3/c1-28-16-5-2-13(3-6-16)10-15-12-30-20(24-15)23-14-4-7-18(17(21)11-14)31(26,27)25-19-22-8-9-29-19/h2-9,11-12H,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyUYYUQUUNTANVRT-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.88
Rot. Bonds8

About 2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 25205049) has the molecular formula C20H17FN4O3S3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID25205049
Molecular FormulaC20H17FN4O3S3
Molecular Weight476.58 g/mol
Exact Mass476.04
IUPAC Name2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(Cc2csc(Nc3ccc(S(=O)(=O)Nc4nccs4)c(F)c3)n2)cc1
InChIInChI=1S/C20H17FN4O3S3/c1-28-16-5-2-13(3-6-16)10-15-12-30-20(24-15)23-14-4-7-18(17(21)11-14)31(26,27)25-19-22-8-9-29-19/h2-9,11-12H,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyUYYUQUUNTANVRT-UHFFFAOYSA-N
XLogP4.88
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 25205049) is 2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(Cc2csc(Nc3ccc(S(=O)(=O)Nc4nccs4)c(F)c3)n2)cc1.
What is the InChIKey of 2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is UYYUQUUNTANVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S3/c1-28-16-5-2-13(3-6-16)10-15-12-30-20(24-15)23-14-4-7-18(17(21)11-14)31(26,27)25-19-22-8-9-29-19/h2-9,11-12H,10H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 476.58 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 25205049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).